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DOE OSTI2025

Ultrafast dynamics of a fermion chain in a terahertz field-driven optical cavity

In this article, we study the effect of a terahertz field-driven single cavity mode for ultrafast control of a fermion chain with dissipation-induced nonlinearity and quadratic coupling to an infrared-active phonon mode. Unlike the first-order phase transition in the nonequilibrium steady state of the system without a cavity or with a high-quality cavity, we find that a realistic dissipation in a low-quality driven cavity process prevents such a transition. Without realistic photon loss from the cavity, the transition only survives for the lower phonon-polariton branch with strong drive; a weak laser field fails to induce the phase transition and renders the polaritons symmetrical. The ability to control the phase transition is crucial for realizing strongly modulated steady states; we propose experimentally feasible regimes where this occurs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Simulation of Divertor Performance in ST40 Under Dynamic Double-Null Plasmas

A power fraction model was implemented for the simultaneous prediction of 3-D surface temperature evolution at all four divertor targets in near-double-null (DN) tokamak configurations, which is especially important for compact high-field devices that may not have the ability to dissipate large amounts of power on the high-field side. Evaluating the power-sharing between the four divertor strike points in a disconnected DN configuration is important for understanding the overall power balance, as well as for optimizing the power exhaust performance and prolonging the survivability of the plasma facing components (PFCs). This power-sharing is typically evaluated in terms of the separation between the primary and secondary separatrices at the outboard midplane, $\textit {dR}_{\text {sep}}$. The Heat flux Engineering Analysis Toolkit (HEAT) is coupled with Brunner’s power fraction model to simulate the deposited heat flux and resultant temperature change on 3-D divertor targets in a dynamic DN (DDN) pulse operation in ST40, a high-field spherical tokamak. The simulation results showed that with DDN operation, the operation time has significantly increased compared with single-null geometry configurations.

ST40↗

DOE OSTI2026

Mixed-anion electrolytes: from bulk speciation to interfacial dynamics in divalent metal electrodeposition

Mixing anions is emerging as a promising strategy for multivalent electrolyte design, allowing for adjustment of the solvation structure of bulk cations and enhancing the efficiency of electrochemical processes (e.g. metal deposition for batteries and catalysis). Further progress in electrolyte development requires a fundamental understanding of how tailored electrolyte speciation in mixed anion systems can modify the dynamic electrochemical interface during metal cycling. In this study, we present an anode-focused mechanistic study of exemplar Mg electrolytes containing three different secondary anions, correlating electrochemical behavior with bulk speciation and operando interfacial dynamics. Electrospray Ionization-Mass Spectrometry (ESI-MS) results reveal a general trend of forming mixed anion contact ion pairs (CIPs) across various anions, with the extent of ion pairing influenced by the association strength of the secondary anion. Operando multiharmonic electrochemical quartz crystal microbalance with dissipation (EQCM-D) reveals how these bulk species influence interfacial mass uptake, viscoelasticity, and solvent-coupled hydrodynamic behavior during deposition and stripping. The results indicate that Mg-containing ion pairs and solvated complexes shape adsorption, nucleation, and deposit growth, leading to distinct anion-dependent interphases ranging from more permeable, solvent-coupled layers to relatively compact and rigid deposits. This work establishes a quantitative link between bulk speciation and interfacial dynamics in divalent metal electrodeposition and provides mechanistic guidance for electrolyte design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

How Rigid Are Anthranilamide Molecular Electrets?

As important as molecular electrets are for electronic materials and devices, conformational fluctuations strongly impact their macrodipoles and intrinsic properties. Herein, we employ molecular dynamics (MD) simulations with the polarizable charge equilibrium (PQEq) method to investigate the persistence length (L P ) of molecular electrets composed of anthranilamide (Aa) residues. The PQEq-MD dissipates the accepted static notions about Aa macromolecules, and L P represents the shortest Aa rigid segments. The classical model with a single L P value does not describe these oligomers. Introducing multiple L P values for the same macromolecule follows the observed trends and discerns the enhanced rigidity in their middle sections from the reduced stiffness at their terminal regions. Furthermore, L P distinctly depends on solvent polarity. The Aa oligomers maintain extended conformations in nonpolar solvents with L P exceeding 4 nm, while in polar media, increased conformational fluctuations reduce L P to about 2 nm. These characteristics set key guidelines about the utility of Aa conjugates for charge-transfer systems within organic electronics and energy engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A windowed mean trajectory approximation for condensed phase dynamics

We propose a trajectory-based quasi-classical method for approximating dynamics in condensed phase systems. Building upon the previously developed optimized mean trajectory approximation that has been used to compute linear and nonlinear spectra, we borrow some ideas from filtering trajectory methods to obtain a novel semiclassical method for the dynamical propagation of density matrices. This new approximation is tested rigorously against standard multistate electronic models, spin-boson models, and models of the Fenna–Matthews–Olson complex. For dissipative systems, the current method is significantly better or as good as many other semiclassical methods available, especially at low temperatures and for off-diagonal density matrix elements, whereas for scattering models, the current method bears similar limitations as mean-field propagation schemes. All results are tested against the numerically exact hierarchical equations of motion method. In conclusion, the new method shows excellent agreement across various parameter regimes with numerically exact results, highlighting the robustness and accuracy of our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Experimental and theoretical evidence of universality in superfluid vortex reconnections

The minimum separation between reconnecting vortices in fluids and superfluids obeys a universal scaling law with respect to time. The prereconnection and the postreconnection prefactors of this scaling law are different, a property related to irreversibility and to energy transfer and dissipation mechanisms. In the present work, we determine the temperature dependence of these prefactors in superfluid helium from experiments and a numeric model which fully accounts for the coupled dynamics of the superfluid vortex lines and the thermal normal fluid component. At all temperatures, we observe a pre- and postreconnection asymmetry similar to that observed in other superfluids and in classical viscous fluids, indicating that vortex reconnections display a universal behavior independent of the small-scale regularizing dynamics. We also numerically show that each vortex reconnection event represents a sudden injection of energy in the normal fluid. Finally we argue that in a turbulent flow, these punctuated energy injections can sustain the normal fluid in a perturbed state, provided that the density of superfluid vortices is large enough.

Reconnections↗

DOE OSTI2026

Terahertz‐Nanoscale Visualization of the Microscopic Spin‐Charge Architecture of Colossal Magnetoresistive Switching

Resolving sub-10 nm spin switching and the associated terahertz (THz) electrodynamics during the colossal magnetoresistance (CMR) transition is a definitive frontier in reaching the fundamental spatial, temporal, and energy-dissipation limits of spin-electronics. Yet, simultaneous control of high magnetic field, cryogenic environment, and nanometer resolution has remained an elusive benchmark for THz nanoscopy, leaving the local THz dynamics of these transitions largely unexplored. Here, we overcome these limitations by utilizing a custom-built cryogenic magneto-THz scattering-type scanning near-field optical microscopy (cm-THz-sSNOM) to resolve the near-field THz spectroscopic evolution of the magnetic field-driven CMR transition in a manganite single crystal. Our measurements provide a nanoscale visualization of the THz conductivity, capturing the moment that magnetic-field-induced spin switching triggers the transition from an antiferromagnetic insulator to a ferromagnetic metal. An ellipsoidal near-field model reveals a multi-scale transition initiated by 1–2 nm isolated spin-flip sites at low magnetic fields, which coalesce into ∼15 nm conducting regions as the threshold field is approached. These results provide an nano-THz view of CMR switching, establishing an analysis framework for mapping spin–charge–lattice–orbit–coupled dynamics at spatial scales that transcend the nominal sSNOM resolution.

Haeuser, Samuel [Iowa State University, Ames, IA (↗

DOE OSTI2025

Imaging nanoscale carrier, thermal, and structural dynamics with time-resolved and ultrafast electron energy-loss spectroscopy

Time-resolved and ultrafast electron energy-loss spectroscopy (EELS) is an emerging technique for measuring photoexcited carriers, lattice dynamics, and near-fields across femtosecond to microsecond timescales. When performed in either a specialized scanning transmission electron microscope or ultrafast electron microscope (UEM), time-resolved and ultrafast EELS can directly image charge carriers, lattice vibrations, and heat dissipation following photoexcitation or applied bias. Yet, recent advances in theoretical calculations and electron optics are often required to realize the full potential of ultrafast EEL spectrum imaging. Here, in this review, we present a comprehensive overview of the recent progress in the theory and instrumentation of time-resolved and ultrafast EELS. We begin with an introduction to the technique, followed by a physical description of the loss function. We outline approaches for calculating and interpreting ground-state and transient EEL spectra spanning low-loss plasmons to core-level excitations analogous to x-ray absorption. We then survey the current state of time-resolved and ultrafast EELS techniques beyond photon-induced near-field electron microscopy, highlighting abilities to image carrier and thermal dynamics. Finally, we examine future directions enabled by emerging technologies, including electron beam monochromation, in situ and operando cells, laser-free UEM, and high-speed direct electron detectors. These advances position time-resolved and ultrafast EELS as a critical tool for uncovering nanoscale dynamic processes in quantum materials and solar energy conversion devices.

Computational methods↗

DOE OSTI2024

Static and Dynamic Thermomechanical Properties of Phase-Separated Epoxy Networks with Tuned Microstructures

Here, polymerization-induced phase separation is a useful method for the construction of heterogeneous epoxy networks with properties exceeding their homogeneous counterparts. In this work, we examine the static and dynamic thermomechanical properties of phase-separated epoxy networks salient to their application as encapsulants. Three heterogeneous epoxy-amine networks with nano-, meso-, and macro-phase-separated morphologies comprised of hard and soft domains are compared to a rigid, unstructured network. The glass transition profiles of the heterogeneous networks are complex, spanning many decades in the frequency domain. The nanophase-separated morphology leads to higher coefficient of thermal expansion, yet surprisingly is characterized by reduced residual stress. Under both quasi-static and dynamic compression (strain rates of order 10 –3 and 10 3 s –1 , respectively), the nanophase-separated network also exhibits higher modulus and strength. In split-Hopkinson bar experiments, the energy dissipation characteristics of the epoxy networks were nearly identical. Curiously, however, the Hugoniot response of the macro-phase-separated network determined by ballistic shockwave analysis indicates a remarkable ability of this material to mitigate shockwave propagation in comparison to many homogeneous and heterogeneous polymer materials. Collectively, this work reveals several previously unreported phenomena with respect to structure–property relationships in phase-separated epoxy networks, illustrating the potential value of systematically tuned microstructures for optimization of application-specific physical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Vortical interactions in turbulent thermoacoustic systems

This study examines the dynamics of vortical interactions and their implications for mitigating thermoacoustic instability in a turbulent combustor. The regions of intense vortical interactions are identified as vortical communities in the network space of weighted directed vortical networks constructed from two-dimensional experimental velocity data. One can expect vortical interactions in the combustor to be strongest near the moment of vortex shedding, as the shed vortices gradually weaken due to dissipation while convecting downstream. However, we show that, during the state of thermoacoustic instability, there is a non-trivial consistent phase lag of approximately 52° between the shedding of the coherent structures from the backward-facing step and the time instant when the vortical interactions attain their local maximum value. We explain this phase lag by investigating the correlation between acoustic pressure fluctuations, spatio-temporal dynamics of coherent structures and vortical interactions in the reaction field of the combustor. We also show the aperiodic variation of vortical interactions during the states of combustion noise and aperiodic epochs of intermittency. Furthermore, the spatio-temporal evolution of pairs of vortical communities with the maximum inter-community interactions provides insight into explaining the critical regions detected in the reaction field during the states of intermittency and thermoacoustic instability, also identified in previous studies. As a result, we further show that the most efficient suppression of thermoacoustic instability via air microjet injection is achieved when steady air jets are introduced to disrupt the maximum inter-community interactions present during the state of thermoacoustic instability.

Sahay, Ankit [Indian Institute of Technology Madra↗

DOE OSTI2025

The Impact of Carotenoid Energy Levels on the Exciton Dynamics and Singlet–Triplet Annihilation in Isolated Bacterial Light-Harvesting 2 Complexes

The light-harvesting 2 (LH2) complex of purple phototrophic bacteria plays a critical role in absorbing solar energy and distributing the excitation energy. Exciton dynamics within LH2 complexes are controlled by the structural arrangement and energy levels of the bacteriochlorophyll (BChl) and carotenoid (Car) pigments. However, there is still debate over the competing light-harvesting versus energy-dissipation pathways. In this work, we compared five variants of the LH2 complex from genetically modified strains of Rhodobacter sphaeroides, all containing the same BChls but different Cars with increasing conjugation: zeta-carotene (N = 7; LH2 Zeta ), neurosporene (N = 9; LH2 Neu ), spheroidene (N = 10; LH2 Spher ), lycopene (N = 11; LH2 Lyco ), and spirilloxanthin (N = 13; LH2 Spir ). Absorption measurements confirmed that the Car excited-state energy decreased with increasing conjugation. Similarly, fluorescence spectra showed that the B850 BChl emission peak had an increasing red shift from LH2 Zeta →(LH2 Neu /LH2 Spher )→LH2 Lyco →LH2 Spir . In contrast, time-resolved fluorescence and ultrafast transient absorption (fs-TA) revealed similar excited-state lifetimes (∼1 ns) for all complexes except LH2 Spir (∼0.7 ns). From fs-TA analysis, an additional ∼7 ps nonradiative dissipation step from B850 BChl was observed for LH2 Zeta . Further, singlet− singlet and singlet−triplet annihilation studies showed a ∼50% average fluorescence lifetime reduction in LH2Zeta at high laser power and high repetition rate, compared to ∼10−15% reductions in LH2 Neu /LH2 Spher /LH2 Lyco and minimal lifetime change in LH2 Spir . In LH2 Zeta , the fastest decay component (<50 ps) became prominent at high repetition rates, consistent with strong singlet−triplet annihilation. Nanosecond TA measurements revealed long-lived (>40 μs) BChl triplet states in LH2 Zeta and signs of damage caused by singlet oxygen, whereas other LH2s showed faster triplet quenching (∼18 ns) by Cars. These findings highlight a key design principle of LH2 complexes: the Car triplet energy must be significantly lower than the BChl triplet energy to efficiently quench BChl triplets that otherwise act as potent “trap states,” causing exciton annihilation in laser-based experiments or photodamage in native membranes.

Absorption↗

DOE OSTI2026

Geometric decoherence time in Lindbladian dynamics

The onset of decoherence in open many-body systems lacks a dynamical timescale grounded in the loss of bipartite entanglement. Here, we introduce the geometric decoherence time, defined as the earliest moment the monotone relation between logarithmic negativity and Rényi-$\frac{1}{2}$ entropy—exactly equal across any bipartition for pure states—breaks down under open-system evolution, signaling entropy growth without accompanying entanglement growth. We establish this criterion in both single-particle Gaussian dynamics and many-body Lindbladian evolution. We show that quantum mutual information provides a complementary long-time diagnostic: Its asymptotic vanishing is equivalent to factorization of the steady state across the bipartition, a condition strictly stronger than separability, and whenever a product steady state is approached exponentially in trace norm, negativity and mutual information share the same decay rate. In the presence of a strong symmetry, this tracking can fail—residual classical correlations can survive after entanglement has vanished. In the Kitaev chain with balanced gain and loss, we derive a closed-form solution and show that the topological phase sustains longer coherence times than the trivial phase at identical dissipation, with a local minimum at the chiral-symmetric point. In the interacting XXZ chain, exact many-body evolution shows that local 𝑍 dephasing preserves residual classical correlations, whereas gain and loss restore the mutual-information tracking of negativity. Furthermore, our results establish the geometric decoherence time as a dynamical scale tracking the onset of decoherence.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Mechanisms in Regulating the Quasi‐Biennial Oscillation in Exascale Earth System Model Version 2

Abstract The update to the deep convection parameterization in the energy exascale Earth system model version 2 (E3SMv2) makes the simulated quasi‐biennial oscillation (QBO) have a shorter period than without the update when other tunable parameters the same since the update makes convection more intense but less frequent while leaving the time‐mean convective heating tendency almost unchanged. Amplitudes of momentum fluxes of parameterized gravity waves (GWs) are intensified since they are determined by the square of convective heating tendency. In addition, stronger planetary waves are simulated in E3SMv2 with the convection scheme update, partially due to the tropospheric precipitation change. Furthermore, there is evidence that planetary waves are intensified in the stratosphere due to the dissipation of enhanced parameterized GWs. These factors are found to be responsible for modulating the QBO simulated in E3SMv2.

Li, Yuanpu [Climate and Global Dynamics Division U↗

DOE OSTI2025

Resolving femtosecond photoinduced energy flow: capture of nonadiabatic reaction pathway topography and wavepacket dynamics from photoexcitation through the conical intersection seam (Final Technical Report)

The dynamics that take place within just tens to hundreds of femtoseconds following the absorption of light by a molecule can play a critical role in how the absorbed energy is directed, allowing it to be used for a specific function or dissipated harmlessly. The form of chemical change that occurs rapidly in these molecules is called a “nonadiabatic electronic transition.” Such transitions are known to mediate energy flow in natural biological systems such as the ultraviolet photoprotection mechanism of DNA and the first step of the human vision response. Understanding how these mechanisms work precisely may help scientists achieve controlled manipulation of solar energy or optical control of a wide range of energy management functions in artificial systems. Experimental methods, however, have not yet allowed a precisely resolved and complete measurement of nonadiabatic electronic transitions. This constitutes a major obstacle to progress in the field. For progress to occur that would inform a wide body of research aiming to efficiently harness the energy of light for practical purposes, it is especially important to benchmark computational models of the molecules undergoing these rapid changes with experimental measurements, in order to learn which models are accurate. With Dept. of Energy funding, we have made strong progress towards establishing a new optical method for experimentally detecting the full nonadiabatic electronic transition. This requires having coordinated pulses of light covering the visible through the mid-infrared range of the electromagnetic spectrum that last only ten femtoseconds. We have developed a new, relatively simple approach for generating such pulses of laser light, and have incorporated them into a time-resolved spectrometer for measuring rapid changes in molecules. These tools can provide the greater precision and new types of data that are needed to benchmark computational models of molecular change and thus to make progress in the field. Our tools were tested on graphene, an excellent solid-state sample for verifying the capabilities and limitations of our instrumentation. The investment made in these tools by the Dept. of Energy Office of Science will allow new fundamental scientific understanding of energy dynamics in molecules in future studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Plasmon Dynamics Driven by Aggregation of Tris(2,2′-bipyridine)ruthenium(II)-Functionalized Gold Nanoparticles Probed by XANES and Transient Absorption Spectroscopy

Energy conversion dynamics is critical for advancing next-generation photovoltaics, optoelectronics, and light-harvesting technologies. Noble metal plasmonic nanoparticles play a pivotal role as nanoscale electromagnetic confinement structures, driving photon-induced chemical reactions. In this study, we explore the effects of [Ru(bpy) 3 ] 2+ functionalization and aggregation on citrate-capped gold nanoparticles (AuNPs) of 40 and 100 nm diameters, focusing on molecule-plasmon interactions and their influence on electronic and energy dissipation properties. X-ray absorption near-edge spectroscopy (XANES) revealed that [Ru(bpy) 3 ] 2+ functionalization induces controlled aggregation without altering the oxidation state of gold. A more pronounced white-line intensity is observed in 40 nm AuNPs, consistent with greater s–p–d hybridization and a higher density of surface states, likely influenced by both nanoparticle size and aggregation. Transient absorption (TA) spectroscopy highlights faster electron–phonon relaxation dynamics in aggregated 40 nm nanoparticles, which is attributed to increased electron delocalization and more efficient coupling to the phonon bath. In contrast, 100 nm nanoparticles exhibit minimal changes due to a lower degree of aggregation. Interestingly, we observe that enhanced electron–phonon coupling in aggregated nanoparticles coincides with a slowing of electron–electron scattering. These observations suggest a competitive interplay between the two relaxation pathways, where enhanced energy transfer to the lattice in aggregated systems can suppress electronic thermalization. In conclusion, these findings underscore the critical role of nanoparticle size, aggregation, and molecule–surface interactions in modulating plasmonic dynamics and excited-state lifetimes and further provide valuable insights into designing tailored plasmonic systems with transformative potential for sensing, catalysis, and energy conversion.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Topological Quantum Synchronization of Fractionalized Spins

The gapped symmetric phase of the Affleck-Kennedy-Lieb-Tasaki model exhibits fractionalized spins at the ends of an open chain. Here, we show that breaking SU(2) symmetry and applying a global spin-lowering dissipator achieves synchronization of these fractionalized spins. Additional local dissipators ensure convergence to the ground state manifold. In order to understand which aspects of this synchronization are robust within the entire Haldane-gap phase, we reduce the biquadratic term, which eliminates the need for an external field but destabilizes synchronization. Within the ground state subspace, stability is regained using only the global lowering dissipator. These results demonstrate that fractionalized degrees of freedom can be synchronized in extended systems with a significant degree of robustness arising from topological protection. A direct consequence is that permutation symmetries are not required for the dynamics to be synchronized, representing a clear advantage of topological synchronization compared to synchronization induced by permutation symmetries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Systematic Construction of Time-Dependent Hamiltonians for Microwave-Driven Josephson Circuits

Time-dependent electromagnetic drives are fundamental for controlling complex quantum systems, including superconducting Josephson circuits. In these devices, accurate time-dependent Hamiltonian models are imperative for predicting their dynamics and designing high-fidelity quantum operations. Existing numerical methods, such as black-box quantization (BBQ) and energy-participation ratio (EPR), excel at modeling the static Hamiltonians of Josephson circuits. However, these techniques do not fully capture the behavior of driven circuits stimulated by external microwave drives, nor do they include a generalized approach to account for the inevitable noise and dissipation that enter through microwave ports. Here, we introduce numerical techniques that leverage classical microwave simulations, efficiently executable in finite-element solvers, to obtain the time-dependent Hamiltonian of microwave-driven superconducting circuits with arbitrary geometries under charge, flux, or mixed electromagnetic modulation. Importantly, our techniques do not rely on a lumped-element description of the superconducting circuit, in contrast to previous approaches to tackling this problem. We demonstrate the versatility of our approach by characterizing the driven properties of realistic circuit devices in complex electromagnetic environments, including coherent dynamics due to charge and flux modulation, as well as drive-induced relaxation and dephasing. Our techniques offer a powerful toolbox for optimizing circuit designs and advancing practical applications in superconducting quantum computing.

Lu, Yao [Yale U.; Yale U. (main); Fermilab] (ORCID↗

DOE OSTI2025

Dissipative ground state preparation in ab initio electronic structure theory

Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.

Quantum chemistry↗